Interfacial Stabilities, Electronic Properties and Interfacial Fracture Mechanism of 6H-SiC Reinforced Copper Matrix Studied by the First Principles Method
The interfacial mechanics and electrical properties of SiC reinforced copper matrix composites were studied via the first principles method. The work of adhesion (<i>W</i><sub>ad</sub>) and the interfacial energies were calculated to evaluate the stabilities of the SiC/Cu int...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-12-01
|
| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/12/1/51 |
| _version_ | 1827666086796984320 |
|---|---|
| author | Yao Shu Shaowen Zhang Yongnan Xiong Xing Luo Jiazhen He Cuicui Yin Xiaoyong Ding Kaihong Zheng |
| author_facet | Yao Shu Shaowen Zhang Yongnan Xiong Xing Luo Jiazhen He Cuicui Yin Xiaoyong Ding Kaihong Zheng |
| author_sort | Yao Shu |
| collection | DOAJ |
| description | The interfacial mechanics and electrical properties of SiC reinforced copper matrix composites were studied via the first principles method. The work of adhesion (<i>W</i><sub>ad</sub>) and the interfacial energies were calculated to evaluate the stabilities of the SiC/Cu interfacial models. The carbon terminated (CT)-SiC/Cu interfaces were predicted to be more stable than those of the silicon terminated (ST)-SiC/Cu from the results of the <i>W</i><sub>ad</sub> and interfacial energies. The interfacial electron properties of SiC/Cu were studied via charge density distribution, charge density difference, electron localized functions and partial density of the state. Covalent C–Cu bonds were formed based on the results of electron properties, which further explained the fact that the interfaces of the CT-SiC/Cu are more stable than those of the ST-SiC/Cu. The interfacial mechanics of the SiC/Cu were investigated via the interfacial fracture toughness and ultimate tensile stress, and the results indicate that both CT- and ST-SiC/Cu interfaces are hard to fracture. The ultimate tensile stress of the CT-SiC/Cu is nearly 23 GPa, which is smaller than those of the ST-SiC/Cu of 25 GPa. The strains corresponding to their ultimate tensile stresses of the CT- and ST-SiC/Cu are about 0.28 and 0.26, respectively. The higher strains of CT-SiC/Cu indicate their stronger plastic properties on the interfaces of the composites. |
| first_indexed | 2024-03-10T01:41:01Z |
| format | Article |
| id | doaj.art-18ff25f53f234aa4bb3a61af649850b5 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T01:41:01Z |
| publishDate | 2021-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-18ff25f53f234aa4bb3a61af649850b52023-11-23T13:24:23ZengMDPI AGCrystals2073-43522021-12-011215110.3390/cryst12010051Interfacial Stabilities, Electronic Properties and Interfacial Fracture Mechanism of 6H-SiC Reinforced Copper Matrix Studied by the First Principles MethodYao Shu0Shaowen Zhang1Yongnan Xiong2Xing Luo3Jiazhen He4Cuicui Yin5Xiaoyong Ding6Kaihong Zheng7Institute of New Materials, Guangdong Academy of Sciences, Guangzhou 510651, ChinaKey Laboratory of Cluster Science of Ministry of Education, Beijing Institute of Technology, School of Chemistry and Chemical Engineering, Beijing 100081, ChinaInstitute of New Materials, Guangdong Academy of Sciences, Guangzhou 510651, ChinaInstitute of New Materials, Guangdong Academy of Sciences, Guangzhou 510651, ChinaInstitute of New Materials, Guangdong Academy of Sciences, Guangzhou 510651, ChinaInstitute of New Materials, Guangdong Academy of Sciences, Guangzhou 510651, ChinaSchool of Chemistry and Environmental Engineering, Sichuan University of Science and Engineering, Zigong 643000, ChinaInstitute of New Materials, Guangdong Academy of Sciences, Guangzhou 510651, ChinaThe interfacial mechanics and electrical properties of SiC reinforced copper matrix composites were studied via the first principles method. The work of adhesion (<i>W</i><sub>ad</sub>) and the interfacial energies were calculated to evaluate the stabilities of the SiC/Cu interfacial models. The carbon terminated (CT)-SiC/Cu interfaces were predicted to be more stable than those of the silicon terminated (ST)-SiC/Cu from the results of the <i>W</i><sub>ad</sub> and interfacial energies. The interfacial electron properties of SiC/Cu were studied via charge density distribution, charge density difference, electron localized functions and partial density of the state. Covalent C–Cu bonds were formed based on the results of electron properties, which further explained the fact that the interfaces of the CT-SiC/Cu are more stable than those of the ST-SiC/Cu. The interfacial mechanics of the SiC/Cu were investigated via the interfacial fracture toughness and ultimate tensile stress, and the results indicate that both CT- and ST-SiC/Cu interfaces are hard to fracture. The ultimate tensile stress of the CT-SiC/Cu is nearly 23 GPa, which is smaller than those of the ST-SiC/Cu of 25 GPa. The strains corresponding to their ultimate tensile stresses of the CT- and ST-SiC/Cu are about 0.28 and 0.26, respectively. The higher strains of CT-SiC/Cu indicate their stronger plastic properties on the interfaces of the composites.https://www.mdpi.com/2073-4352/12/1/516H-SiCthe first principlescopper matrix compositeselectronic properties |
| spellingShingle | Yao Shu Shaowen Zhang Yongnan Xiong Xing Luo Jiazhen He Cuicui Yin Xiaoyong Ding Kaihong Zheng Interfacial Stabilities, Electronic Properties and Interfacial Fracture Mechanism of 6H-SiC Reinforced Copper Matrix Studied by the First Principles Method Crystals 6H-SiC the first principles copper matrix composites electronic properties |
| title | Interfacial Stabilities, Electronic Properties and Interfacial Fracture Mechanism of 6H-SiC Reinforced Copper Matrix Studied by the First Principles Method |
| title_full | Interfacial Stabilities, Electronic Properties and Interfacial Fracture Mechanism of 6H-SiC Reinforced Copper Matrix Studied by the First Principles Method |
| title_fullStr | Interfacial Stabilities, Electronic Properties and Interfacial Fracture Mechanism of 6H-SiC Reinforced Copper Matrix Studied by the First Principles Method |
| title_full_unstemmed | Interfacial Stabilities, Electronic Properties and Interfacial Fracture Mechanism of 6H-SiC Reinforced Copper Matrix Studied by the First Principles Method |
| title_short | Interfacial Stabilities, Electronic Properties and Interfacial Fracture Mechanism of 6H-SiC Reinforced Copper Matrix Studied by the First Principles Method |
| title_sort | interfacial stabilities electronic properties and interfacial fracture mechanism of 6h sic reinforced copper matrix studied by the first principles method |
| topic | 6H-SiC the first principles copper matrix composites electronic properties |
| url | https://www.mdpi.com/2073-4352/12/1/51 |
| work_keys_str_mv | AT yaoshu interfacialstabilitieselectronicpropertiesandinterfacialfracturemechanismof6hsicreinforcedcoppermatrixstudiedbythefirstprinciplesmethod AT shaowenzhang interfacialstabilitieselectronicpropertiesandinterfacialfracturemechanismof6hsicreinforcedcoppermatrixstudiedbythefirstprinciplesmethod AT yongnanxiong interfacialstabilitieselectronicpropertiesandinterfacialfracturemechanismof6hsicreinforcedcoppermatrixstudiedbythefirstprinciplesmethod AT xingluo interfacialstabilitieselectronicpropertiesandinterfacialfracturemechanismof6hsicreinforcedcoppermatrixstudiedbythefirstprinciplesmethod AT jiazhenhe interfacialstabilitieselectronicpropertiesandinterfacialfracturemechanismof6hsicreinforcedcoppermatrixstudiedbythefirstprinciplesmethod AT cuicuiyin interfacialstabilitieselectronicpropertiesandinterfacialfracturemechanismof6hsicreinforcedcoppermatrixstudiedbythefirstprinciplesmethod AT xiaoyongding interfacialstabilitieselectronicpropertiesandinterfacialfracturemechanismof6hsicreinforcedcoppermatrixstudiedbythefirstprinciplesmethod AT kaihongzheng interfacialstabilitieselectronicpropertiesandinterfacialfracturemechanismof6hsicreinforcedcoppermatrixstudiedbythefirstprinciplesmethod |